Materials Data on K2CdSnS4 by Materials Project

Abstract

K2CdSnS4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.57 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.87 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share a cornercorner with one CdS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.48–2.61 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and corners with three equivalent CdS4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.50 Å) Sn–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Cd2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three K1+, one Cd2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Cd2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Cd2+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Sn4+ atoms.